CID 162547

Dtxsid0041694

Structural Information

Molecular Formula
C25H45NO8S
SMILES
CCCCCCCCC=CCCCCCCCC(=O)NCC(C)OC(=O)C(CC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C25H45NO8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)26-20-21(2)34-25(30)22(19-24(28)29)35(31,32)33/h10-11,21-22H,3-9,12-20H2,1-2H3,(H,26,27)(H,28,29)(H,31,32,33)
InChIKey
GDWGSSJJHUBFBD-UHFFFAOYSA-N
Compound name
4-[1-(octadec-9-enoylamino)propan-2-yloxy]-4-oxo-3-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

421
Patents

519.28656 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.29384 230.1
[M+Na]+ 542.27578 237.5
[M+NH4]+ 537.32038 235.5
[M+K]+ 558.24972 232.4
[M-H]- 518.27928 228.6
[M+Na-2H]- 540.26123 235.6
[M]+ 519.28601 231.2
[M]- 519.28711 231.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe